4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

• ChemBase编号: 411249
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1nc(cn1Cc1n[nH]c(c1)C)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nnn(c1)Cc1n[nH]c(c1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N5O2/c1-11(5-13-3-4-16-17(7-13)24-10-23-16)15-9-22(21-20-15)8-14-6-12(2)18-19-14/h3-4,6-7,9,11H,5,8,10H2,1-2H3,(H,18,19)
• InChIKey: WDVXJQLQQJFXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole
• 别名: 4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.999666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.905704
• LogD (pH = 7.4): 2.9064097
• Log P: 2.9064188
• 摩尔折射率: 100.5017 cm^3
• 极化性: 33.634747 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 5